N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 838188
• 分子式: C28H30F3N3O4
• 平均质量: 529.5507096
• 单一同位素质量: 529.21884112
• SMILES: c1(c(CN(C(=O)c2c(C(F)(F)F)cccc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1C(F)(F)F)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C28H30F3N3O4/c1-36-21-9-8-19-15-20(26(32-25(19)16-21)33-10-13-37-14-11-33)17-34(18-22-5-4-12-38-22)27(35)23-6-2-3-7-24(23)28(29,30)31/h2-3,6-9,15-16,22H,4-5,10-14,17-18H2,1H3
• InChIKey: SADGLJJOHLWXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.297071
• LogD (pH = 7.4): 4.764945
• Log P: 4.776133
• 摩尔折射率: 137.9719 cm^3
• 极化性: 52.355404 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.48
• LOG S: -5.41
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6